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The /main/source/bin directory is not created

Submitted by Juan Carlos on Wed, 2021-05-26 23:33
Category: 
Compilation

Hello,

I am trying to compile rosetta_src_2021.16.61629_bundle.tgz and for this I follow the following steps:

  • tar -xvzf rosetta_src_2021.16.61629_bundle.tgz
  • cd rosetta_src_2021.16.61629_bundle / main / source /
  • ./scons.py -j6 bin mode = release> salida.txt

 

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Rosetta 3 - Build/Install

Rosetta Ligand Ensemble

Submitted by malfonsoprieto on Wed, 2021-05-26 10:21
Category: 
Docking

Dear Rosetta community, 

In our group we are interested in using the RosettaLigandEnsemble (RLE) protocol  (https://doi.org/10.1021/acsomega.7b02059). 

Since we are new to Rosetta, we decided to start by executing the RLE protocol with the example input files provided with the Rosetta source code

(i.e. /PATH/TO/ROSETTA/main/demos/protocol_capture/rosettaligand_ensemble/)

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Rosetta 3 - Applications

FastRelax Refinement severe clashes

Submitted by Victor Tobiasson on Thu, 2021-05-20 06:55
Category: 
Structure prediction

Dear Rosetta community,

I am working with Rosetta version 2020.08.61146. have run into an issue of massive clashes when refining a part of a ribosome structure using FastRelax. I have previously used Fast Relax extensivly as a preliminary refinement step and its usually works wonders. This has been on individual chains and now I want to try to relax an entire subunit however Fast Relax seems to tear a few nucleotides apart. I attached images pre and post FastRelax as well as my RosettaScripts XML and shell output. 

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Rosetta 3 - Applications

Meaning of Metalbinding_constraint

Submitted by Corvin on Wed, 2021-05-19 07:54
Category: 
Docking
Scoring

Dear Sir and Madam,

Would anyone here be kind to explain the following statement about metalbinding_constraint or send the relevant paper?:

1. The (bio)physical meaning of metalbinding_constraint. I would like to find out, the underlied forces and energies, including such thermodynamical parametres, as enthropy, enthalpy and so on and so forth. Hereby, the next question arises from this point.

2. How this 'metalbinding_constraint' is calculated (I mean the formula, but, nevertheless, I am open to any explanation).

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Rosetta 3 - General

residue_energy_breakdown of a protein-ligand complex.

Submitted by sam_dc on Tue, 2021-05-18 04:45
Category: 
Docking

Dear Rosetta Users, 

I'm using the "residue_energy_breakdown" utility in order to obtain a per-residue energy breakdown of the residues that interact with the ligand in my protein-ligand complex generated by the RosettaLigand application.

In the POSE_ENERGIES_TABLE at the end of the docked model I read quite reasonable energy terms :

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Rosetta 3 - Applications

Issues with modifying dock.xml for multiple ligand docking

Submitted by DGR95 on Fri, 2021-05-14 12:51
Category: 
Docking

Hello all, 

I've been having some issues in modifying my dock.xml file for a multiple ligand docking run. I been trying to use the paper "RosettaLigand docking with flexible XML protocols" as a reference but no luck. According to the paper I should be trying to modify the <LIGAND_AREA> and <INTERFACE_BUILDER> taggs, but the paper only shows an xml file for a single ligand dock. I'm pretty new to this and rosetta scripts, so I'm not sure exactly how to proceed. Anyhelp would be appreciated. 

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Rosetta 3 - Applications

Disulfide Bonds in Loop Modeling

Submitted by code_Monkey on Mon, 2021-05-03 08:27
Category: 
Loop Modeling

Good Morning,

I was implementing the NGK loop modeling to fill the missing loops in the PDB structure, but the disulfide bonds in the PDB were broken and converted to regular cystines after the modeling. These disulfide bonds are not in the remodeled loop region and I specified '-loops:fix_natsc true'. From the output, it says: 

core.conformation.Conformation: Found disulfide between residues 76 166

core.conformation.Conformation: current variant for 76 CYS

core.conformation.Conformation: current variant for 166 CYS

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